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PUBCHEM-ZINC04177342

 MMsINC code: MMs03096369
Type: Neutral
Formula: C21H30O7
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1OCc1ccc(OCC)cc1)(C)C
InChI:   InChI=1/C21H30O7/c1-6-22-14-9-7-13(8-10-14)11-23-17-16(15-12-24-20(2,3)26-15)25-19-18(17)27-21(4,5)28-19/h7-10,15-19H,6,11-12H2,1-5H3/t15-,16-,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.464 g/mol  logS: -4.33988  SlogP: 3.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926477  Sterimol/B1: 3.31322  Sterimol/B2: 4.65579  Sterimol/B3: 4.87576
  Sterimol/B4: 9.01409  Sterimol/L: 16.4486 
 
 Surface and Volume Properties
  Accessible surface: 667.185  Positive charged surface: 475.18  Negative charged surface: 192.005  Volume: 381.125
  Hydrophobic surface: 505.463  Hydrophilic surface: 161.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.